N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 753985
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)NCc2cc3c(OCCC3)cc2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H20N4O2/c1-2-18-17-20-10-14(11-21-17)16(22)19-9-12-5-6-15-13(8-12)4-3-7-23-15/h5-6,8,10-11H,2-4,7,9H2,1H3,(H,19,22)(H,18,20,21)
• InChIKey: JUPDOWNZHJCNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-(ethylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.714155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6835934
• LogD (pH = 7.4): 1.6836816
• Log P: 1.6836829
• 摩尔折射率: 90.5722 cm^3
• 极化性: 33.0348 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.28
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5